6-chloro-1H-indazole-3-carbaldehyde

• ChemBase ID: 806280
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(n[nH]c2cc(ccc12)Cl)C=O
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-11-8(6)4-12/h1-4H,(H,10,11)
• InChIKey: YQELBDVPJNKBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-1H-indazole-3-carbaldehyde
• Synonyms: 6-CHLORO-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885521-37-9

CALCULATED PROPERTIES

• Acid pKa: 9.919818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2873814
• LogD (pH = 7.4): 2.2861197
• Log P: 2.2873979
• Molar Refractivity: 47.0767 cm^3
• Polarizability: 18.413643 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%